5-bromo-N-[3-(4-methylphenyl)sulfonyl-1-[(1R)-1-phenylethyl]pyrrolo[3,2-b]quinoxalin-2-yl]furan-2-carboxamide

C30H23BrN4O4S — CID 98308976

IUPAC5-bromo-N-[3-(4-methylphenyl)sulfonyl-1-[(1R)-1-phenylethyl]pyrrolo[3,2-b]quinoxalin-2-yl]furan-2-carboxamide
SMILESCc1ccc(S(=O)(=O)c2c(NC(=O)c3ccc(Br)o3)n([C@H](C)c3ccccc3)c3nc4ccccc4nc23)cc1
InChIInChI=1S/C30H23BrN4O4S/c1-18-12-14-21(15-13-18)40(37,38)27-26-28(33-23-11-7-6-10-22(23)32-26)35(19(2)20-8-4-3-5-9-20)29(27)34-30(36)24-16-17-25(31)39-24/h3-17,19H,1-2H3,(H,34,36)/t19-/m1/s1
InChIKeyMNFNIHHTFKUQFN-LJQANCHMSA-N
MW615.51 g/mol
LogP6.94
Rot. Bonds6

About 5-bromo-N-[3-(4-methylphenyl)sulfonyl-1-[(1R)-1-phenylethyl]pyrrolo[3,2-b]quinoxalin-2-yl]furan-2-carboxamide

5-bromo-N-[3-(4-methylphenyl)sulfonyl-1-[(1R)-1-phenylethyl]pyrrolo[3,2-b]quinoxalin-2-yl]furan-2-carboxamide (PubChem CID 98308976) has the molecular formula C30H23BrN4O4S and a molecular weight of 615.51 g/mol. Its IUPAC name is 5-bromo-N-[3-(4-methylphenyl)sulfonyl-1-[(1R)-1-phenylethyl]pyrrolo[3,2-b]quinoxalin-2-yl]furan-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[3-(4-methylphenyl)sulfonyl-1-[(1R)-1-phenylethyl]pyrrolo[3,2-b]quinoxalin-2-yl]furan-2-carboxamide
PubChem CID98308976
Molecular FormulaC30H23BrN4O4S
Molecular Weight615.51 g/mol
Exact Mass614.06
IUPAC Name5-bromo-N-[3-(4-methylphenyl)sulfonyl-1-[(1R)-1-phenylethyl]pyrrolo[3,2-b]quinoxalin-2-yl]furan-2-carboxamide
SMILESCc1ccc(S(=O)(=O)c2c(NC(=O)c3ccc(Br)o3)n([C@H](C)c3ccccc3)c3nc4ccccc4nc23)cc1
InChIInChI=1S/C30H23BrN4O4S/c1-18-12-14-21(15-13-18)40(37,38)27-26-28(33-23-11-7-6-10-22(23)32-26)35(19(2)20-8-4-3-5-9-20)29(27)34-30(36)24-16-17-25(31)39-24/h3-17,19H,1-2H3,(H,34,36)/t19-/m1/s1
InChIKeyMNFNIHHTFKUQFN-LJQANCHMSA-N
XLogP6.94
TPSA107.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.51
LogP ≤ 56.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-bromo-N-[3-(4-methylphenyl)sulfonyl-1-[(1R)-1-phenylethyl]pyrrolo[3,2-b]quinoxalin-2-yl]furan-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[3-(4-methylphenyl)sulfonyl-1-[(1R)-1-phenylethyl]pyrrolo[3,2-b]quinoxalin-2-yl]furan-2-carboxamide?
The IUPAC name of 5-bromo-N-[3-(4-methylphenyl)sulfonyl-1-[(1R)-1-phenylethyl]pyrrolo[3,2-b]quinoxalin-2-yl]furan-2-carboxamide (CID 98308976) is 5-bromo-N-[3-(4-methylphenyl)sulfonyl-1-[(1R)-1-phenylethyl]pyrrolo[3,2-b]quinoxalin-2-yl]furan-2-carboxamide.
What is the SMILES notation for 5-bromo-N-[3-(4-methylphenyl)sulfonyl-1-[(1R)-1-phenylethyl]pyrrolo[3,2-b]quinoxalin-2-yl]furan-2-carboxamide?
The canonical SMILES for 5-bromo-N-[3-(4-methylphenyl)sulfonyl-1-[(1R)-1-phenylethyl]pyrrolo[3,2-b]quinoxalin-2-yl]furan-2-carboxamide is Cc1ccc(S(=O)(=O)c2c(NC(=O)c3ccc(Br)o3)n([C@H](C)c3ccccc3)c3nc4ccccc4nc23)cc1.
What is the InChIKey of 5-bromo-N-[3-(4-methylphenyl)sulfonyl-1-[(1R)-1-phenylethyl]pyrrolo[3,2-b]quinoxalin-2-yl]furan-2-carboxamide?
The InChIKey is MNFNIHHTFKUQFN-LJQANCHMSA-N. The full InChI is InChI=1S/C30H23BrN4O4S/c1-18-12-14-21(15-13-18)40(37,38)27-26-28(33-23-11-7-6-10-22(23)32-26)35(19(2)20-8-4-3-5-9-20)29(27)34-30(36)24-16-17-25(31)39-24/h3-17,19H,1-2H3,(H,34,36)/t19-/m1/s1.
What are the key properties of 5-bromo-N-[3-(4-methylphenyl)sulfonyl-1-[(1R)-1-phenylethyl]pyrrolo[3,2-b]quinoxalin-2-yl]furan-2-carboxamide?
5-bromo-N-[3-(4-methylphenyl)sulfonyl-1-[(1R)-1-phenylethyl]pyrrolo[3,2-b]quinoxalin-2-yl]furan-2-carboxamide has a molecular weight of 615.51 g/mol, XLogP of 6.94, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[3-(4-methylphenyl)sulfonyl-1-[(1R)-1-phenylethyl]pyrrolo[3,2-b]quinoxalin-2-yl]furan-2-carboxamide is sourced from PubChem (CID 98308976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).